7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one

C27H30F3N7O4S — CID 139389562

IUPAC7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
SMILESCC1(C)CC2CCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C27H30F3N7O4S/c1-25(2)14-17-8-12-31-19-4-3-5-22(32-19)42(39,40)35-24(38)18-6-7-20(33-23(18)36(25)15-17)37-13-9-21(34-37)41-16-26(10-11-26)27(28,29)30/h3-7,9,13,17H,8,10-12,14-16H2,1-2H3,(H,31,32)(H,35,38)
InChIKeyKAHSQZGTJWJIRL-UHFFFAOYSA-N
MW605.64 g/mol
LogP3.92
Rot. Bonds4

About 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one

7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one (PubChem CID 139389562) has the molecular formula C27H30F3N7O4S and a molecular weight of 605.64 g/mol. Its IUPAC name is 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one.

Molecular Properties

Compound Name7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
PubChem CID139389562
Molecular FormulaC27H30F3N7O4S
Molecular Weight605.64 g/mol
Exact Mass605.20
IUPAC Name7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
SMILESCC1(C)CC2CCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C27H30F3N7O4S/c1-25(2)14-17-8-12-31-19-4-3-5-22(32-19)42(39,40)35-24(38)18-6-7-20(33-23(18)36(25)15-17)37-13-9-21(34-37)41-16-26(10-11-26)27(28,29)30/h3-7,9,13,17H,8,10-12,14-16H2,1-2H3,(H,31,32)(H,35,38)
InChIKeyKAHSQZGTJWJIRL-UHFFFAOYSA-N
XLogP3.92
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
The IUPAC name of 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one (CID 139389562) is 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one.
What is the SMILES notation for 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
The canonical SMILES for 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one is CC1(C)CC2CCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
The InChIKey is KAHSQZGTJWJIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O4S/c1-25(2)14-17-8-12-31-19-4-3-5-22(32-19)42(39,40)35-24(38)18-6-7-20(33-23(18)36(25)15-17)37-13-9-21(34-37)41-16-26(10-11-26)27(28,29)30/h3-7,9,13,17H,8,10-12,14-16H2,1-2H3,(H,31,32)(H,35,38).
What are the key properties of 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one has a molecular weight of 605.64 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one is sourced from PubChem (CID 139389562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).